Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 940 RIJ-COSX (HFX calculated with COS-X)) on IntName CARBOXIN_3 HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 703 ENuc 1195.6524606429 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.217e-06 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.450 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 940 RIJ-COSX (HFX calculated with COS-X)) on IntName CARBOXIN_3 HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 703 ENuc 1195.7748167344 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.226e-06 Time for diagonalization 0.074 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.092 sec Total time needed 0.168 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 maxcore 6144 pal nprocs 8 chelpg grid 0.1 rmax 3.0 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:30SOONCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1068.948133007050 -1068.948151155977 -1068.948157598597 -1068.948159564404 -1068.948161436303 -1068.948163181998 -1068.948164575373 -1068.948165462611 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.659731 0.355555 0.457449 0.408211 -0.213840 -0.080432 -0.364662 -0.208085 -0.253641 0.041569 -0.131302 0.003800 0.004316 0.015041 0.014715 0.019109 0.026933 0.015992 0.033426 0.027221 0.041926 0.024119 0.034606 0.017637 0.027494 0.026881 0.032508 0.032230 0.032594 -0.101101 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 16.0391 8.2230 8.2137 7.1457 6.1422 6.0036 6.1716 5.8006 5.5321 6.2666 5.7715 6.2145 6.1917 6.0806 6.0846 6.1162 0.8655 0.8766 0.8744 0.8711 0.8746 0.8899 0.8815 0.8081 0.8658 0.8699 0.8510 0.8517 0.8490 0.7738 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0391 -0.2230 -0.2137 -0.1457 -0.1422 -0.0036 -0.1716 0.1994 0.4679 -0.2666 0.2285 -0.2145 -0.1917 -0.0806 -0.0846 -0.1162 0.1345 0.1234 0.1256 0.1289 0.1254 0.1101 0.1185 0.1919 0.1342 0.1301 0.1490 0.1483 0.1510 0.2262 2.3462 2.2320 2.3363 3.4341 3.9414 3.8642 3.7842 3.8627 3.8442 3.9220 3.5505 4.0990 4.0737 3.9981 3.9809 3.9863 1.0122 1.0155 0.9950 0.9964 1.0171 1.0078 0.9960 0.9971 1.0116 1.0180 0.9970 0.9976 0.9953 1.0637 2.3462 2.2320 2.3363 3.4341 3.9414 3.8642 3.7842 3.8627 3.8442 3.9220 3.5505 4.0990 4.0737 3.9981 3.9809 3.9863 1.0122 1.0155 0.9950 0.9964 1.0171 1.0078 0.9960 0.9971 1.0116 1.0180 0.9970 0.9976 0.9953 1.0637 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9938 1.1317 0.8829 1.2599 1.3110 0.9285 1.4343 0.8419 0.9612 0.9432 0.9735 0.9926 0.9767 0.9859 1.5262 1.0612 0.9381 0.9723 1.0027 0.9763 1.3774 1.3691 1.4930 0.9573 1.4810 0.9541 1.4316 0.9636 1.4275 0.9625 0.9636 0 4 0 6 1 5 1 7 2 8 2 29 3 8 3 10 3 23 4 5 4 16 4 17 5 18 5 19 6 7 6 8 7 9 9 20 9 21 9 22 10 11 10 12 11 13 11 24 12 14 12 25 13 15 13 26 14 15 14 27 15 28 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.039062 -0.222961 -0.213693 -0.145729 -0.142249 -0.003594 -0.171612 0.199425 0.467937 -0.266578 0.228512 -0.214472 -0.191679 -0.080601 -0.084646 -0.116165 0.134544 0.123377 0.125585 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55.3064 55.6973 56.1534 56.3943 57.0291 57.2484 57.7053 57.7902 58.2982 58.9520 59.3842 59.7445 59.9116 60.8560 60.9009 61.3857 61.9798 62.4291 62.6652 63.2328 63.6329 63.8155 64.1686 64.3853 64.6798 65.0454 65.2864 65.4075 65.9026 66.5081 67.1802 67.7887 68.2346 68.5290 68.7721 69.3664 69.5664 70.0577 70.4731 70.6338 71.0050 71.1705 71.2902 71.8965 72.0239 72.1223 72.4494 72.9062 73.1089 73.4245 73.8724 73.9802 74.1295 74.5817 74.7880 75.0558 75.2059 75.6369 75.9154 76.0492 76.2097 76.3250 76.5230 76.6294 77.0609 77.5892 77.7559 78.2221 78.5850 78.6337 78.6974 78.8583 78.9898 79.4799 79.8071 80.0064 80.2180 80.5138 80.7438 81.0869 81.2458 81.4524 81.6598 81.7842 82.0636 82.3208 82.3751 82.4770 82.5051 82.5701 82.6511 83.0470 83.2969 83.3586 83.4982 83.7824 83.9344 84.4176 84.4817 84.8775 85.1652 85.4577 85.5220 85.6175 85.9418 85.9577 86.2405 86.3236 86.6139 86.7762 86.9404 87.4405 87.5351 87.6855 87.7769 88.0224 88.3583 88.6860 89.0456 89.1553 89.4114 89.5066 89.5795 89.9367 90.0010 90.3740 90.5247 90.7538 91.0262 91.1806 91.5760 91.7401 91.9726 92.2214 92.5250 92.8874 93.2000 93.2927 93.4023 93.7272 94.0847 94.3002 94.3787 94.4774 94.7403 95.1521 95.3839 95.6022 95.7962 96.0843 96.2760 96.3639 96.6320 96.9308 97.1494 97.4951 97.7104 98.0944 98.3505 98.5274 98.9923 99.3163 99.5152 99.7354 100.3277 100.6214 100.6698 100.9029 101.0776 101.4748 102.0951 102.3287 102.3850 102.4537 102.6241 102.8600 103.1540 103.1746 103.3415 103.6343 104.0303 104.1901 104.4371 104.6400 104.7675 104.9946 105.0621 105.4264 105.7213 105.8389 106.2216 106.3342 106.4978 106.8173 107.3271 107.4288 107.7011 108.1225 108.3143 108.4366 109.0438 109.2888 109.5451 109.7729 109.9346 110.1937 110.7172 111.1205 111.2500 111.2968 111.8968 111.9679 112.3328 112.5502 112.8470 112.9754 113.4059 113.6419 113.9308 114.2636 114.4251 114.9207 114.9673 115.2179 115.4121 115.5020 115.5977 115.9947 116.1571 116.6425 116.9085 116.9638 117.1036 117.1134 117.5633 117.9683 118.7220 119.0162 119.5281 119.6749 120.5413 121.2474 121.2913 121.6756 121.8578 122.9917 123.2234 123.9905 124.3393 124.5810 124.8273 125.1552 125.5927 125.8106 125.9635 126.2961 126.6884 126.8869 127.2121 127.4666 127.6026 128.0212 128.2739 128.8467 128.9751 129.2826 129.7970 130.0339 130.1640 130.7425 131.2670 131.3397 131.7333 132.8533 133.2024 133.4931 133.8606 134.4582 135.0622 135.2377 135.3910 136.0530 136.6702 138.1634 138.6309 139.0160 139.2167 139.6968 140.1225 140.5264 140.9288 141.5462 141.7455 142.2152 142.6063 142.9112 144.2119 144.7110 145.1232 145.1773 145.5308 145.5813 145.9692 146.1962 146.5497 146.7946 147.2847 147.5194 148.0242 148.4700 148.6879 149.2999 149.7964 150.0529 150.6589 151.8426 152.2477 152.4179 152.8492 153.2710 153.6440 154.1543 155.9684 156.0787 158.5208 159.2639 159.8851 160.3881 161.5070 163.8955 164.2985 165.2327 165.9724 168.3992 170.0825 172.4536 173.3991 174.0405 178.0439 178.7585 179.2077 180.6508 182.5029 183.6672 184.1298 184.4703 184.7955 185.7026 185.9586 187.5969 189.4747 189.7313 191.9507 197.0723 198.2481 201.2172 201.8132 203.6958 243.7862 255.5799 258.3284 546.4553 613.6799 616.5128 627.8451 628.8020 630.6079 631.5520 632.1348 633.8070 634.3232 635.4087 643.1547 654.8797 899.8512 1197.4592 1205.9201 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.038756 -0.223810 -0.212651 -0.146059 -0.141798 -0.004188 -0.168659 0.198688 0.464441 -0.266665 0.227634 -0.215861 -0.192981 -0.079014 -0.083092 -0.116223 0.134293 0.123042 0.125712 0.129044 0.125226 0.108419 0.120091 0.192923 0.135301 0.130342 0.149077 0.148382 0.150962 0.226178 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.662992 0.353668 0.456757 0.407997 -0.216286 -0.079602 -0.365677 -0.208220 -0.253526 0.041335 -0.130947 0.003845 0.003870 0.014849 0.014429 0.018946 0.027294 0.016388 0.033491 0.027326 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1.0157 0.9950 0.9963 1.0168 1.0083 0.9958 0.9957 1.0112 1.0171 0.9968 0.9975 0.9953 1.0643 2.3491 2.2311 2.3373 3.4321 3.9418 3.8639 3.7801 3.8647 3.8490 3.9216 3.5482 4.1027 4.0763 3.9942 3.9785 3.9853 1.0123 1.0157 0.9950 0.9963 1.0168 1.0083 0.9958 0.9957 1.0112 1.0171 0.9968 0.9975 0.9953 1.0643 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9945 1.1311 0.8830 1.2595 1.3136 0.9276 1.4378 0.8361 0.9608 0.9431 0.9734 0.9926 0.9767 0.9858 1.5276 1.0579 0.9388 0.9717 1.0032 0.9762 1.3803 1.3697 1.4912 0.9571 1.4802 0.9546 1.4311 0.9636 1.4270 0.9626 0.9636 0 4 0 6 1 5 1 7 2 8 2 29 3 8 3 10 3 23 4 5 4 16 4 17 5 18 5 19 6 7 6 8 7 9 9 20 9 21 9 22 10 11 10 12 11 13 11 24 12 14 12 25 13 15 13 26 14 15 14 27 15 28 -0.011864609 -1068.948165712142 0.03128 1.13507 1.16635 5.89986 -5.39493 0.50493 2.47948 -2.24798 0.23150 1.29186 3.28366 298.15 1.00 236.31 -1068.94816571 0.24719034 0.01171926 0.00141627 0.00141627 -1068.68642357 0.01455181 0.24719034 0.26174215 -1068.68642357 0.00094421 -1068.68547936 -1068.68547936 -0.05638584 -1068.74186520 0.20630051